tert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate

C47H58F2N2O4 — CID 68990705

IUPACtert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCC2CCCCC2)OCC1CC(C(OCc1ccccc1)c1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C47H58F2N2O4/c1-47(2,3)55-46(52)51-32-43(25-24-35-16-8-4-9-17-35)53-34-42(51)29-44(50(30-36-18-10-5-11-19-36)31-37-20-12-6-13-21-37)45(39-26-40(48)28-41(49)27-39)54-33-38-22-14-7-15-23-38/h5-7,10-15,18-23,26-28,35,42-45H,4,8-9,16-17,24-25,29-34H2,1-3H3
InChIKeyDYMJWNLGPGTNEG-UHFFFAOYSA-N
MW752.99 g/mol
LogP11.05
Rot. Bonds15

About tert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate

tert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate (PubChem CID 68990705) has the molecular formula C47H58F2N2O4 and a molecular weight of 752.99 g/mol. Its IUPAC name is tert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate
PubChem CID68990705
Molecular FormulaC47H58F2N2O4
Molecular Weight752.99 g/mol
Exact Mass752.44
IUPAC Nametert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCC2CCCCC2)OCC1CC(C(OCc1ccccc1)c1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C47H58F2N2O4/c1-47(2,3)55-46(52)51-32-43(25-24-35-16-8-4-9-17-35)53-34-42(51)29-44(50(30-36-18-10-5-11-19-36)31-37-20-12-6-13-21-37)45(39-26-40(48)28-41(49)27-39)54-33-38-22-14-7-15-23-38/h5-7,10-15,18-23,26-28,35,42-45H,4,8-9,16-17,24-25,29-34H2,1-3H3
InChIKeyDYMJWNLGPGTNEG-UHFFFAOYSA-N
XLogP11.05
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.99
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 141276838
tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
CID 118163775
tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate
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tert-butyl 2-(dibenzylamino)piperidine-1-carboxylate
CID 175955351
tert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate (CID 68990705) is tert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CC(CCC2CCCCC2)OCC1CC(C(OCc1ccccc1)c1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate?
The InChIKey is DYMJWNLGPGTNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58F2N2O4/c1-47(2,3)55-46(52)51-32-43(25-24-35-16-8-4-9-17-35)53-34-42(51)29-44(50(30-36-18-10-5-11-19-36)31-37-20-12-6-13-21-37)45(39-26-40(48)28-41(49)27-39)54-33-38-22-14-7-15-23-38/h5-7,10-15,18-23,26-28,35,42-45H,4,8-9,16-17,24-25,29-34H2,1-3H3.
What are the key properties of tert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate?
tert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate has a molecular weight of 752.99 g/mol, XLogP of 11.05, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate is sourced from PubChem (CID 68990705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).